MOLECULAR ELECTROSTATIC POTENTIAL OF THE B-DNA HELIX .2. REGION OF THE ADENINE-THYMINE BASE PAIR

被引:17
作者
PERAHIA, D
PULLMAN, A
机构
[1] Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique associé au C.N.R.S., Paris, F-75005, 13, rue P. et M. Curie
来源
THEORETICA CHIMICA ACTA | 1979年 / 50卷 / 04期
关键词
Adenine-thymine pair; Carcinogenic metabolites; Electrostatic potential;
D O I
10.1007/BF00551342
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The electrostatic molecular potential minima around the adenine-thymina base pair within a B-DNA helix are computed, taking into account the contributions of the sugar-phosphate backbone and of the adjacent base-pairs. The deepest potential in the pair is associated with N3 of adenine. It is less deep than that associated with the guanine moiety in a G-C pair, as studied in paper I of the series. The potential in the vicinity of the NH2 group of adenine is falling between those around the NH2 groups of guanine and cytosine in the G-C pair. The order of affinity towards electrophilic agents of the NH2 groups of guanine, adenine and cytosine incorporated in complementary base pairs into the B-DNA helix correlates with the reactivity of these bases in DNA towards the triol carbonium ion of benzo[a]pyrene, considered as the ultimate metabolic carcinogen derived from that hydrocarbon. © 1979 Springer-Verlag.
引用
收藏
页码:351 / 354
页数:4
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